@MOLECULE 72941545 56 55 1 SMALL USER_CHARGES @ATOM 1 O1 6.5326 -2.8494 4.8681 O.3 1 noname -0.2212 2 O2 15.4903 -21.2236 -0.3570 O.3 1 noname -0.2212 3 O3 7.7932 -3.3089 6.6770 O.2 1 noname -0.2624 4 O4 14.2297 -20.7641 -2.1660 O.2 1 noname -0.2624 5 C1 8.4196 -10.3015 2.2875 C.2 1 noname -0.0563 6 C2 11.8336 -14.9032 3.1693 C.2 1 noname -0.0563 7 C3 9.2711 -11.0807 2.9483 C.2 1 noname -0.0581 8 C4 10.9822 -14.1239 2.5085 C.2 1 noname -0.0581 9 C5 7.9898 -9.1695 2.8378 C.2 1 noname -0.0578 10 C6 12.2634 -16.0352 2.6190 C.2 1 noname -0.0578 11 C7 9.7009 -12.2127 2.3980 C.2 1 noname -0.0605 12 C8 10.5524 -12.9920 3.0588 C.2 1 noname -0.0605 13 C9 7.9662 -10.6807 0.9854 C.3 1 noname -0.0398 14 C10 12.2870 -14.5240 4.4714 C.3 1 noname -0.0398 15 C11 12.9053 -17.3639 -0.5755 C.2 1 noname -0.0492 16 C12 9.1176 -6.7091 5.0866 C.2 1 noname -0.0492 17 C13 12.3694 -16.1335 1.2969 C.2 1 noname -0.0593 18 C14 8.7686 -8.5053 3.6870 C.2 1 noname -0.0593 19 C15 8.3388 -7.3733 4.2373 C.2 1 noname -0.0571 20 C16 12.7992 -17.2655 0.7466 C.2 1 noname -0.0571 21 C17 12.5571 -16.2525 -1.4054 C.3 1 noname -0.0398 22 C18 10.4171 -7.2121 5.4080 C.3 1 noname -0.0398 23 C19 8.6878 -5.5772 5.6369 C.2 1 noname -0.0178 24 C20 13.3350 -18.4958 -1.1258 C.2 1 noname -0.0178 25 C21 7.8364 -4.7979 4.9761 C.2 1 noname 0.0559 26 C22 14.1865 -19.2751 -0.4650 C.2 1 noname 0.0559 27 C23 14.6260 -20.4326 -1.0277 C.2 1 noname 0.0908 28 C24 7.3969 -3.6404 5.5388 C.2 1 noname 0.0908 29 H1 9.5850 -10.8182 3.8498 H 1 noname 0.0625 30 H2 10.6683 -14.3865 1.6070 H 1 noname 0.0625 31 H3 7.0902 -8.8213 2.6153 H 1 noname 0.0625 32 H4 12.5044 -16.8046 3.1935 H 1 noname 0.0625 33 H5 9.3870 -12.4752 1.4965 H 1 noname 0.0622 34 H6 10.8662 -12.7294 3.9602 H 1 noname 0.0622 35 H7 12.0043 -15.2911 5.1923 H 1 noname 0.0279 36 H8 6.8816 -10.7879 0.9953 H 1 noname 0.0279 37 H9 8.2489 -9.9135 0.2645 H 1 noname 0.0279 38 H10 8.4226 -11.6296 0.7038 H 1 noname 0.0279 39 H11 11.8306 -13.5750 4.7529 H 1 noname 0.0279 40 H12 13.3717 -14.4167 4.4615 H 1 noname 0.0279 41 H13 12.1284 -15.3642 0.7223 H 1 noname 0.0622 42 H14 9.6683 -8.8535 3.9096 H 1 noname 0.0622 43 H15 13.0402 -18.0349 1.3211 H 1 noname 0.0625 44 H16 7.4392 -7.0251 4.0148 H 1 noname 0.0625 45 H17 11.7502 -16.5408 -2.0790 H 1 noname 0.0279 46 H18 12.2296 -15.4213 -0.7810 H 1 noname 0.0279 47 H19 13.4262 -15.9484 -1.9887 H 1 noname 0.0279 48 H20 10.4790 -7.4003 6.4798 H 1 noname 0.0279 49 H21 10.5916 -8.1411 4.8653 H 1 noname 0.0279 50 H22 11.1713 -6.4782 5.1238 H 1 noname 0.0279 51 H23 13.0212 -18.7584 -2.0273 H 1 noname 0.0627 52 H24 9.0017 -5.3146 6.5383 H 1 noname 0.0627 53 H25 14.5004 -19.0126 0.4364 H 1 noname 0.0686 54 H26 7.5225 -5.0604 4.0746 H 1 noname 0.0686 55 H27 6.5423 -1.8801 5.0124 H 1 noname 0.2216 56 H28 15.4806 -22.1929 -0.5013 H 1 noname 0.2216 @BOND 1 1 28 1 2 1 55 1 3 2 27 1 4 2 56 1 5 3 28 2 6 4 27 2 7 5 7 2 8 5 9 1 9 5 13 1 10 6 8 2 11 6 10 1 12 6 14 1 13 7 11 1 14 7 29 1 15 8 12 1 16 8 30 1 17 9 18 2 18 9 31 1 19 10 17 2 20 10 32 1 21 11 12 2 22 11 33 1 23 12 34 1 24 13 36 1 25 13 37 1 26 13 38 1 27 14 35 1 28 14 39 1 29 14 40 1 30 15 20 2 31 15 21 1 32 15 24 1 33 16 19 2 34 16 22 1 35 16 23 1 36 17 20 1 37 17 41 1 38 18 19 1 39 18 42 1 40 19 44 1 41 20 43 1 42 21 45 1 43 21 46 1 44 21 47 1 45 22 48 1 46 22 49 1 47 22 50 1 48 23 25 2 49 23 52 1 50 24 26 2 51 24 51 1 52 25 28 1 53 25 54 1 54 26 27 1 55 26 53 1 @SUBSTRUCTURE 1 noname 1